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TRY, a new computer program for crystal structure analysis from diffraction data based on internal coordinates and on a molecular modelling procedure free of redundant coordinates by Attilio Immirzi is a scholarly article available to read on EtoBox.

What is TRY, a new computer program for crystal structure analysis from diffraction data based on internal coordinates and on a molecular modelling procedure free of redundant coordinates about?

A procedure is described which allows structure modelling using a number of internal coordinates that does not exceed the number of degrees of freedom of the problem. The modelling then becomes a strictly analytical procedure and structural refinement from diffraction data can be carried out avoiding the use of singular matrices. A practical `symbolic language' with a simple syntax allows easy molecular building even in intricate cases. Based on this procedure, a new computer program for the study of crystal structures (__TRY__), particularly suited for fibrous polymers, has been created. The program is available at http://www.theochem.unisa.it/try.html.

Author

Attilio Immirzi

Publisher

International Union of Crystallography; Blackwell Publishing Inc.; International Union of Crystallography (IUCr) (ISSN 0021-8898)

Published

2007

Language

EN